Molecular simulations of capped nanocrystals

The aim of this thesis is to study thermodynamic properties of nanocrystals (NCs) capped by organic ligands using molecular simulations. Nanocrystals are metallic or semiconductor crystallites of 2–10 nm size, consisting of hundreds to thousands of atoms. Due to their small size, they have unique properties that make them promising for various applications. Organic ligands are crucial for synthesis, stability and surface functionalization of nanocrystals. These ligands are, typically, linear molecules with a specific headgroup that binds to the NC and a hydrocarbon tail pointing outwards. Knowledge of microscopic properties such as interactions of capped NCs with each other and with the surrounding is essential for integration of NCs into novel materials and devices, especially when these devices are created by self-assembly…